[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

C15H13ClFN3OS — CID 168535210

IUPAC[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C15H13ClFN3OS/c16-14-7-12(17)4-3-11(14)9-21-13-5-1-10(2-6-13)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)
InChIKeyBCHZYVJEUUANNQ-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.23
Rot. Bonds5

About [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea

[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 168535210) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID168535210
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C15H13ClFN3OS/c16-14-7-12(17)4-3-11(14)9-21-13-5-1-10(2-6-13)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22)
InChIKeyBCHZYVJEUUANNQ-UHFFFAOYSA-N
XLogP3.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea with MolForge

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Related Compounds

[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 1018571
2-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168592699
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535185
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propylthiophene-3-carboxamide
CID 27526851
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 51061496
N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3919120

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 168535210) is [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(OCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is BCHZYVJEUUANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-14-7-12(17)4-3-11(14)9-21-13-5-1-10(2-6-13)8-19-20-15(18)22/h1-8H,9H2,(H3,18,20,22).
What are the key properties of [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea?
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 337.81 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).